2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 329250
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C20H25N7OS/c1-15-7-9-26(10-8-15)12-18-23-24-25-27(18)13-19(28)21-11-17-20(22-14-29-17)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H,21,28)
• InChIKey: NIZXAWMPXBNOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.539475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9987013
• LogD (pH = 7.4): 1.9068792
• Log P: 1.9481579
• 摩尔折射率: 125.2677 cm^3
• 极化性: 44.130245 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.01
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7